Theoretical and Computational Chemistry

Low Dimensional Representations along Intrinsic Reaction Coordinates and Molecular Dynamics Trajectories Using Interatomic Distance Matrices


Low dimensional representations along reaction pathways were produced using newly created Python software that utilises Principal Component Analysis (PCA) to do dimensionality reduction. Plots of these pathways in reduced dimensional space, as well as the physical meaning of the reduced dimensional axes, are discussed.

Version notes

Version 2.0 -- text has been edited to better reflect the impact of the applications to example systems analysed. Figures have also been improved.


Thumbnail image of PathReducer_paper_final.pdf